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Name	Candesartan	EINECS	604-138-8
CAS No.	139481-59-7	Density	1.41 g/cm³
PSA	118.81000	LogP	4.02860
Solubility	Soluble in ethyl acetate, methanol, water (<1 mg/ml at 25°C), DMSO (88 mg/ml at 25°C), and ethanol (1 mg/ml at 25°C).	Melting Point	183-185 °C
Formula	C₂₄H₂₀N₆O₃	Boiling Point	754.8 °C at 760 mmHg
Molecular Weight	440.461	Flash Point	410.3 °C
Transport Information	N/A	Appearance	crystalline solid
Safety	26-36	Risk Codes	20/21/22-36/37/38
Molecular Structure		Hazard Symbols	Xn
Synonyms	Blopress (TN);Candesartan [USAN:INN];Blopress;CV 11974;2-Ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid;Candesartan (USAN);1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2-(1H-tetrazol-5-yl)(1,1-biphenyl)-4-yl)methyl)-;Cyclohexyl-1-Chloro Ethyl Carbamate;	Article Data	19

Candesartan Synthetic route

: 139481-69-9
methyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Stage #1: methyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate With sodium hydroxide; water In methanol at 78 - 80℃; for 1h; Stage #2: With acetic acid In ethyl acetate at 10 - 15℃; pH=4 - 5;	95%
With methanol; sodium hydroxide; water at 10 - 70℃;	90%
With sodium hydroxide In methanol at 80 - 90℃; for 1h;	85%

: 856414-35-2
ethyl 2-ethoxy-1-{[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl]-1,1'-biphenyl-4-yl]methyl}-benzimidazole-7-carboxylate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
With lithium hydroxide In ethanol at 80℃; for 3h;	85%

: 139481-58-6
ethyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl]benzimidazole-7-carboxylate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Stage #1: ethyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl]benzimidazole-7-carboxylate With sodium hydroxide; ethanol; water for 24h; Heating / reflux; Stage #2: With hydrogenchloride In ethanol; water pH=4 - 4.5;	80%
Stage #1: ethyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl]benzimidazole-7-carboxylate With sodium hydroxide; water In o-xylene at 25 - 65℃; for 3h; Stage #2: With acetic acid In methanol pH=4.5 - 5.5;
With water; sodium hydroxide at 40 - 80℃; Reagent/catalyst;

: candesartan cilexetil

A: methanol-methyl carbonate

B: 139481-59-7
candesartan

C: 108-93-0
cyclohexanol

Conditions

Conditions	Yield
With sodium hydroxide In methanol; dichloromethane at 30℃; for 8h;	A n/a B 78.01% C n/a

: 914771-42-9
methanol ethyl acetate

: 139481-58-6
ethyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl]benzimidazole-7-carboxylate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
With sodium hydroxide In ethanol	67%

: 21606-04-2
methyl 2-carboxy-3-nitrobenzoate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Multi-step reaction with 9 steps 1: SOCl2, DMF / toluene / 0.5 h / Heating 2: NaN3 / acetone; H2O / 1 h 3: 1.5 h / Heating 4: 85 percent / K2CO3 / acetonitrile / 4 h / Heating 5: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature 6: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h 7: 91 percent / acetic acid / 0.67 h / 80 - 90 °C 8: 100 percent / trimethyltin azide / toluene / 29 h / Heating 9: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C View Scheme
Multi-step reaction with 7 steps 1.1: N,N-dimethyl-formamide; thionyl chloride / toluene / 2.5 h / 75 °C 2.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C 2.2: 1 h / 80 - 85 °C 3.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C 3.2: 3 h / Reflux 4.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux 4.2: 4.5 h / -10 - 0 °C 4.3: 0.5 h / Reflux 5.1: acetic acid / toluene / 6 h / Reflux 6.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux 6.2: 0 - 20 °C 7.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux 7.2: 3 h / 0 °C / pH 4 View Scheme

Yield

Multi-step reaction with 9 steps
1: SOCl2, DMF / toluene / 0.5 h / Heating
2: NaN3 / acetone; H2O / 1 h
3: 1.5 h / Heating
4: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
5: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
6: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
7: 91 percent / acetic acid / 0.67 h / 80 - 90 °C
8: 100 percent / trimethyltin azide / toluene / 29 h / Heating
9: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C
View Scheme

Multi-step reaction with 7 steps
1.1: N,N-dimethyl-formamide; thionyl chloride / toluene / 2.5 h / 75 °C
2.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C
2.2: 1 h / 80 - 85 °C
3.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C
3.2: 3 h / Reflux
4.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux
4.2: 4.5 h / -10 - 0 °C
4.3: 0.5 h / Reflux
5.1: acetic acid / toluene / 6 h / Reflux
6.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux
6.2: 0 - 20 °C
7.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux
7.2: 3 h / 0 °C / pH 4
View Scheme

: 73833-13-3
acid chloride of 1-methylhydrogen-3-nitrophthalate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: NaN3 / acetone; H2O / 1 h 2: 1.5 h / Heating 3: 85 percent / K2CO3 / acetonitrile / 4 h / Heating 4: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature 5: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h 6: 91 percent / acetic acid / 0.67 h / 80 - 90 °C 7: 100 percent / trimethyltin azide / toluene / 29 h / Heating 8: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C View Scheme
Multi-step reaction with 6 steps 1.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C 1.2: 1 h / 80 - 85 °C 2.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C 2.2: 3 h / Reflux 3.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux 3.2: 4.5 h / -10 - 0 °C 3.3: 0.5 h / Reflux 4.1: acetic acid / toluene / 6 h / Reflux 5.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux 5.2: 0 - 20 °C 6.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux 6.2: 3 h / 0 °C / pH 4 View Scheme

Yield

Multi-step reaction with 8 steps
1: NaN3 / acetone; H2O / 1 h
2: 1.5 h / Heating
3: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
4: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
5: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
6: 91 percent / acetic acid / 0.67 h / 80 - 90 °C
7: 100 percent / trimethyltin azide / toluene / 29 h / Heating
8: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C
View Scheme

Multi-step reaction with 6 steps
1.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C
1.2: 1 h / 80 - 85 °C
2.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C
2.2: 3 h / Reflux
3.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux
3.2: 4.5 h / -10 - 0 °C
3.3: 0.5 h / Reflux
4.1: acetic acid / toluene / 6 h / Reflux
5.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux
5.2: 0 - 20 °C
6.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux
6.2: 3 h / 0 °C / pH 4
View Scheme

: 603-11-2
3-nitrophthalic acid

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Multi-step reaction with 10 steps 1: concd. H2SO4 / methanol 2: SOCl2, DMF / toluene / 0.5 h / Heating 3: NaN3 / acetone; H2O / 1 h 4: 1.5 h / Heating 5: 85 percent / K2CO3 / acetonitrile / 4 h / Heating 6: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature 7: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h 8: 91 percent / acetic acid / 0.67 h / 80 - 90 °C 9: 100 percent / trimethyltin azide / toluene / 29 h / Heating 10: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C View Scheme
Multi-step reaction with 8 steps 1.1: sulfuric acid / 24.75 h / 20 - 65 °C 2.1: N,N-dimethyl-formamide; thionyl chloride / toluene / 2.5 h / 75 °C 3.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C 3.2: 1 h / 80 - 85 °C 4.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C 4.2: 3 h / Reflux 5.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux 5.2: 4.5 h / -10 - 0 °C 5.3: 0.5 h / Reflux 6.1: acetic acid / toluene / 6 h / Reflux 7.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux 7.2: 0 - 20 °C 8.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux 8.2: 3 h / 0 °C / pH 4 View Scheme

Yield

Multi-step reaction with 10 steps
1: concd. H2SO4 / methanol
2: SOCl2, DMF / toluene / 0.5 h / Heating
3: NaN3 / acetone; H2O / 1 h
4: 1.5 h / Heating
5: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
6: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
7: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
8: 91 percent / acetic acid / 0.67 h / 80 - 90 °C
9: 100 percent / trimethyltin azide / toluene / 29 h / Heating
10: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C
View Scheme

Multi-step reaction with 8 steps
1.1: sulfuric acid / 24.75 h / 20 - 65 °C
2.1: N,N-dimethyl-formamide; thionyl chloride / toluene / 2.5 h / 75 °C
3.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C
3.2: 1 h / 80 - 85 °C
4.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C
4.2: 3 h / Reflux
5.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux
5.2: 4.5 h / -10 - 0 °C
5.3: 0.5 h / Reflux
6.1: acetic acid / toluene / 6 h / Reflux
7.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux
7.2: 0 - 20 °C
8.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux
8.2: 3 h / 0 °C / pH 4
View Scheme

: 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating 2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature 3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h 4: 91 percent / acetic acid / 0.67 h / 80 - 90 °C 5: 100 percent / trimethyltin azide / toluene / 29 h / Heating 6: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C View Scheme
Multi-step reaction with 5 steps 1.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C 1.2: 3 h / Reflux 2.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux 2.2: 4.5 h / -10 - 0 °C 2.3: 0.5 h / Reflux 3.1: acetic acid / toluene / 6 h / Reflux 4.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux 4.2: 0 - 20 °C 5.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux 5.2: 3 h / 0 °C / pH 4 View Scheme

Yield

Multi-step reaction with 6 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 91 percent / acetic acid / 0.67 h / 80 - 90 °C
5: 100 percent / trimethyltin azide / toluene / 29 h / Heating
6: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C
View Scheme

Multi-step reaction with 5 steps
1.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C
1.2: 3 h / Reflux
2.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux
2.2: 4.5 h / -10 - 0 °C
2.3: 0.5 h / Reflux
3.1: acetic acid / toluene / 6 h / Reflux
4.1: sodium azide; tributyltin chloride / toluene / 100 h / Reflux
4.2: 0 - 20 °C
5.1: sodium hydroxide; water / ethanol / 3.5 h / Reflux
5.2: 3 h / 0 °C / pH 4
View Scheme

: 856414-36-3
2-Azidocarbonyl-3-nitro-benzoic acid methyl ester

: 139481-59-7
candesartan

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 1.5 h / Heating 2: 85 percent / K2CO3 / acetonitrile / 4 h / Heating 3: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature 4: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h 5: 91 percent / acetic acid / 0.67 h / 80 - 90 °C 6: 100 percent / trimethyltin azide / toluene / 29 h / Heating 7: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C View Scheme

Yield

Multi-step reaction with 7 steps
1: 1.5 h / Heating
2: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
3: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
4: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
5: 91 percent / acetic acid / 0.67 h / 80 - 90 °C
6: 100 percent / trimethyltin azide / toluene / 29 h / Heating
7: 85 percent / 1 N aq. NaOH / methanol / 1 h / 80 - 90 °C
View Scheme

Candesartan Specification

The Candesartan, with the CAS registry number 139481-59-7, is also known as 2-Ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-benzoimidazole-4-carboxylic acid. It belongs to the product categories of Intermediates & Fine Chemicals;Nucleotides;Pharmaceuticals;Candesartan Cilexatil;Aromatics;Heterocycles.This chemical's molecular formula is C₂₄H₂₀N₆O₃ and molecular weight is 440.45. What's more,Its systematic name is 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-.

Physical properties about Candesartan are: (1)ACD/LogP: 4.652; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.16; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.64; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.719; (13)Molar Refractivity: 122.545 cm3 ; (14)Molar Volume: 310.519 cm3; (15)Surface Tension: 59.6440010070801 dyne/cm; (16)Density: 1.418 g/cm3; (17)Flash Point: 410.262 °C; (18)Enthalpy of Vaporization: 115.396 kJ/mol; (19)Boiling Point: 754.756 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Uses of Candesartan: An angiotensin II type-1 receptor antagonist. Used in treatment of congestive heart failure.

The Candesartan is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin .In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)c1cccc2nc(OCC)n(c12)Cc5ccc(c3ccccc3c4nnnn4)cc5;
(2)Std. InChI:InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29);
(3)Std. InChIKey:HTQMVQVXFRQIKW-UHFFFAOYSA-N;

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